2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol

C13H18FNOS — CID 168763857

IUPAC2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol
SMILESCNC(C)C(O)(CF)c1ccc2c(c1)CCS2
InChIInChI=1S/C13H18FNOS/c1-9(15-2)13(16,8-14)11-3-4-12-10(7-11)5-6-17-12/h3-4,7,9,15-16H,5-6,8H2,1-2H3
InChIKeyOHUYDWZAMUSPPA-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.10
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol

2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol (PubChem CID 168763857) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol
PubChem CID168763857
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol
SMILESCNC(C)C(O)(CF)c1ccc2c(c1)CCS2
InChIInChI=1S/C13H18FNOS/c1-9(15-2)13(16,8-14)11-3-4-12-10(7-11)5-6-17-12/h3-4,7,9,15-16H,5-6,8H2,1-2H3
InChIKeyOHUYDWZAMUSPPA-UHFFFAOYSA-N
XLogP2.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol (CID 168763857) is 2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol is CNC(C)C(O)(CF)c1ccc2c(c1)CCS2.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol?
The InChIKey is OHUYDWZAMUSPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-9(15-2)13(16,8-14)11-3-4-12-10(7-11)5-6-17-12/h3-4,7,9,15-16H,5-6,8H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol?
2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol has a molecular weight of 255.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-5-yl)-1-fluoro-3-(methylamino)butan-2-ol is sourced from PubChem (CID 168763857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).